2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide

C20H23BrN2O3S — CID 75892146

IUPAC2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)NC(c1cccs1)C(C)(C)C
InChIInChI=1S/C20H23BrN2O3S/c1-5-25-15-10-13(11-22)9-14(21)18(15)26-12-17(24)23-19(20(2,3)4)16-7-6-8-27-16/h6-10,19H,5,12H2,1-4H3,(H,23,24)
InChIKeyNDJATXFWFVUTGG-UHFFFAOYSA-N
MW451.39 g/mol
LogP5.06
Rot. Bonds7

About 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide (PubChem CID 75892146) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide
PubChem CID75892146
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)NC(c1cccs1)C(C)(C)C
InChIInChI=1S/C20H23BrN2O3S/c1-5-25-15-10-13(11-22)9-14(21)18(15)26-12-17(24)23-19(20(2,3)4)16-7-6-8-27-16/h6-10,19H,5,12H2,1-4H3,(H,23,24)
InChIKeyNDJATXFWFVUTGG-UHFFFAOYSA-N
XLogP5.06
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide with MolForge

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Related Compounds

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-propan-2-ylacetamide
CID 39877203
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[1-(3-bromophenyl)ethyl]acetamide
CID 55670589
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(3-cyanophenyl)acetamide
CID 38468772
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[1-(furan-2-yl)propan-2-yl]acetamide
CID 55672328
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(3-bromophenyl)methyl]acetamide
CID 55670276
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7706808
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 38404664
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55721921
2-(4-cyano-2-ethoxyphenoxy)-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 55391592
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 7706828
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 55670661

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide?
The IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide (CID 75892146) is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide?
The canonical SMILES for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide is CCOc1cc(C#N)cc(Br)c1OCC(=O)NC(c1cccs1)C(C)(C)C.
What is the InChIKey of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide?
The InChIKey is NDJATXFWFVUTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-5-25-15-10-13(11-22)9-14(21)18(15)26-12-17(24)23-19(20(2,3)4)16-7-6-8-27-16/h6-10,19H,5,12H2,1-4H3,(H,23,24).
What are the key properties of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide?
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide has a molecular weight of 451.39 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,2-dimethyl-1-thiophen-2-ylpropyl)acetamide is sourced from PubChem (CID 75892146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).